Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12870
Title: Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics
Authors: Song, Y. Z. 
Caridade, P. J. S. B. 
Varandas, A. J. C. 
Issue Date: 2009
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 113:32 (2009) 9213-9219
Abstract: A global double many-body expansion potential energy surface is reported for the electronic ground state of H2S by fitting accurate ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set, after slightly correcting semiempirically the dynamical correlation by the double many-body expansion-scaled external correlation method. The function so obtained has been compared in detail with a potential energy surface of the same type recently reported ( Song, Y. Z. and Varandas, A. J. C. J. Chem. Phys. 2009, 130, 134317. ) by extrapolating the calculated raw energies to the complete basis set limit, eschewing any use of information alien to ab initio theory. The new potential energy surface is also used for studying the dynamics and kinetics of the S(1D) + H2/D2/HD reactions
URI: http://hdl.handle.net/10316/12870
ISSN: 1089-5639
DOI: 10.1021/jp903790h
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Potential Energy Surface for Ground-State H2S.pdf699.39 kBAdobe PDFView/Open
Show full item record

WEB OF SCIENCETM
Citations

24
checked on Jul 2, 2021

Page view(s)

299
checked on Jul 29, 2021

Download(s)

137
checked on Jul 29, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.